Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.664,-.0771,.2563;.0228,2.4225,.3031;-.0998,2.3176,1.252;-.1237,.1179,2.6881;-.5667,-.1717,3.4875;-.8764,2.3927,-.0953;-.6266,-.2461,1.9458;1.0482,.2313,-.4846;.6921,1.1568,-.2271;-2.3505,1.8773,-.8987;-2.4207,.9651,-.599;-2.1394,1.7942,-1.8328;2.3283,-.5723,1.601;1.5952,-.4008,2.2216;2.4093,-1.5276,1.5348;-.0377,-.8003,-.8164;.5397,-2.0351,-.7221;-1.0722,-.6697,.159;-.5382,-.494,-2.0519; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 574.2995421444 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.038e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.664,-.0771,.2563;.0228,2.4225,.3031;-.0998,2.3176,1.252;-.1237,.1179,2.6881;-.5667,-.1717,3.4875;-.8764,2.3927,-.0953;-.6266,-.2461,1.9458;1.0482,.2313,-.4846;.6921,1.1568,-.2271;-2.3505,1.8773,-.8987;-2.4207,.9651,-.599;-2.1394,1.7942,-1.8328;2.3283,-.5723,1.601;1.5952,-.4008,2.2216;2.4093,-1.5276,1.5348;-.0377,-.8003,-.8164;.5397,-2.0351,-.7221;-1.0722,-.6697,.159;-.5382,-.494,-2.0519; -705.40180924 574.29954214 -1279.70135139 -2122.30675076 842.60539938 -1406.57289060 701.17108136 2.00603380 41.000040010103 41.000040010103 82.000080020207 -44.213382183002 -3.736324733344 -47.949706916346 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.1027 -681.5290 -681.5215 -531.6233 -531.3342 -531.2057 -531.0716 -531.0092 -192.4087 -35.7833 -34.5257 -34.4066 -31.9687 -31.3819 -31.2151 -31.0159 -30.7169 -17.8307 -17.7622 -17.3584 -17.0422 -16.8612 -16.7623 -16.0794 -15.3735 -15.0808 -13.8353 -13.5336 -13.2866 -13.0404 -12.9408 -12.6580 -12.5736 -12.0341 -11.9449 -11.6773 -11.5579 -11.1812 -10.8938 -10.8422 -10.6106 2.1168 3.1106 3.6482 4.3200 5.1168 6.1615 6.2783 6.9192 7.3303 7.8005 8.0761 8.5681 9.1472 10.1158 10.9596 12.9553 14.2679 15.0471 21.0690 22.0331 22.6053 23.2424 23.3756 24.3287 24.7068 25.0880 25.4473 25.5547 25.8810 26.3986 27.0435 27.7476 28.5976 29.3058 29.5244 29.8978 30.0664 30.5439 31.0270 31.3205 31.8752 32.3777 32.8226 33.3332 33.5148 33.8294 34.2941 34.4984 34.7371 35.2031 35.8814 36.2150 36.4225 36.8320 37.1173 37.7314 38.7689 39.4174 40.0262 41.2447 44.9107 45.3390 45.6508 46.7174 47.1708 47.3039 47.4585 47.5422 47.6234 47.7651 47.9103 48.0412 48.1476 48.3936 48.5475 48.7771 48.8650 49.2316 50.0980 51.1965 51.9547 52.0364 52.8262 53.9538 55.4912 57.0122 58.9917 64.7790 65.8769 66.7233 67.2395 67.4044 67.8641 69.3602 69.4779 72.1476 72.1800 72.8461 73.5772 74.2973 78.3211 81.8236 88.2072 88.7301 89.8256 269.7742 687.0257 688.5533 691.3793 693.2313 697.4879 890.1024 891.9103 899.9889 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.507353 -0.862579 0.438759 -0.866671 0.435459 0.464215 0.459561 -0.800099 0.508395 -0.829941 0.453278 0.444708 -0.845920 0.456976 0.443516 0.736403 -0.356298 -0.429124 -0.357992 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4926 8.8626 0.5612 8.8667 0.5645 0.5358 0.5404 8.8001 0.4916 8.8299 0.5467 0.5553 8.8459 0.5430 0.5565 4.2636 9.3563 9.4291 9.3580 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5074 -0.8626 0.4388 -0.8667 0.4355 0.4642 0.4596 -0.8001 0.5084 -0.8299 0.4533 0.4447 -0.8459 0.4570 0.4435 0.7364 -0.3563 -0.4291 -0.3580 0.7667 1.7028 0.7996 1.6651 0.7937 0.8074 0.7995 1.8432 0.7656 1.7211 0.7926 0.7871 1.7171 0.8087 0.7875 3.6094 1.0591 0.9773 1.0561 0.7667 1.7028 0.7996 1.6651 0.7937 0.8074 0.7995 1.8432 0.7656 1.7211 0.7926 0.7871 1.7171 0.8087 0.7875 3.6094 1.0591 0.9773 1.0561 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5615 0.2010 0.7741 0.6574 0.2251 0.7926 0.7056 0.1183 0.1489 0.5361 0.6884 0.7511 0.7816 0.6891 0.7822 1.0183 0.8069 1.0117 0 7 0 12 1 2 1 5 1 8 3 4 3 6 3 13 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.007373074 -705.340556692232 0.92498 -1.42778 -0.50280 9.37165 -9.30139 0.07026 10.50844 -8.68068 1.82776 1.89696 4.82168 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.6644,-.0764,.2567;.0211,2.422,.3026;-.101,2.3167,1.2514;-.1221,.1153,2.6893;-.5634,-.1772,3.4883;-.8783,2.3932,-.095;-.6265,-.2466,1.9469;1.0481,.2314,-.4843;.691,1.1566,-.2273;-2.3506,1.8822,-.9025;-2.425,.9711,-.5994;-2.1372,1.7948,-1.8358;2.3288,-.5716,1.6004;1.595,-.4001,2.2205;2.41,-1.5269,1.5337;-.0373,-.8012,-.8148;.5409,-2.0356,-.7176;-1.0728,-.6688,.1595;-.5376,-.4981,-2.0514; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 574.2159272570 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.039e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.6644,-.0764,.2567;.0211,2.422,.3026;-.101,2.3167,1.2514;-.1221,.1153,2.6893;-.5634,-.1772,3.4883;-.8783,2.3932,-.095;-.6265,-.2466,1.9469;1.0481,.2314,-.4843;.691,1.1566,-.2273;-2.3506,1.8822,-.9025;-2.425,.9711,-.5994;-2.1372,1.7948,-1.8358;2.3288,-.5716,1.6004;1.595,-.4001,2.2205;2.41,-1.5269,1.5337;-.0373,-.8012,-.8148;.5409,-2.0356,-.7176;-1.0728,-.6688,.1595;-.5376,-.4981,-2.0514; -705.40176280 574.21592726 -1279.61769005 -2122.14126074 842.52357069 -1406.57212234 701.17035954 2.00603477 41.000040226945 41.000040226945 82.000080453889 -44.213302632050 -3.736310025082 -47.949612657131 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.1014 -681.5280 -681.5172 -531.6223 -531.3374 -531.2051 -531.0748 -531.0101 -192.4077 -35.7794 -34.5229 -34.4022 -31.9680 -31.3856 -31.2170 -31.0152 -30.7181 -17.8285 -17.7620 -17.3595 -17.0430 -16.8642 -16.7623 -16.0767 -15.3700 -15.0781 -13.8361 -13.5347 -13.2870 -13.0388 -12.9388 -12.6604 -12.5720 -12.0311 -11.9441 -11.6752 -11.5553 -11.1827 -10.8958 -10.8410 -10.6127 2.1155 3.1053 3.6508 4.3166 5.1114 6.1589 6.2733 6.9243 7.3339 7.8000 8.0780 8.5677 9.1505 10.1139 10.9601 12.9541 14.2638 15.0426 21.0672 22.0286 22.6040 23.2407 23.3764 24.3309 24.7051 25.0850 25.4494 25.5532 25.8786 26.3916 27.0394 27.7501 28.5955 29.3072 29.5271 29.9077 30.0674 30.5513 31.0081 31.3199 31.8657 32.3801 32.8270 33.3366 33.5153 33.8275 34.2919 34.5007 34.7378 35.2060 35.8834 36.2142 36.4237 36.8303 37.1188 37.7280 38.7506 39.4220 40.0254 41.2398 44.9108 45.3361 45.6517 46.7143 47.1689 47.3033 47.4587 47.5388 47.6212 47.7641 47.9092 48.0391 48.1467 48.3897 48.5446 48.7763 48.8624 49.2326 50.0906 51.1955 51.9544 52.0306 52.8239 53.9563 55.4908 57.0027 58.9937 64.7570 65.8839 66.7249 67.2384 67.4197 67.8625 69.3636 69.4815 72.1403 72.1739 72.8509 73.5901 74.3009 78.3289 81.8229 88.2007 88.7297 89.8192 269.7709 687.0199 688.5442 691.3883 693.2396 697.4923 890.1015 891.9058 899.9811 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.507357 -0.862557 0.438667 -0.866602 0.435514 0.464265 0.459576 -0.800149 0.508431 -0.829683 0.453071 0.444876 -0.846061 0.457056 0.443561 0.736514 -0.356514 -0.429213 -0.358109 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4926 8.8626 0.5613 8.8666 0.5645 0.5357 0.5404 8.8001 0.4916 8.8297 0.5469 0.5551 8.8461 0.5429 0.5564 4.2635 9.3565 9.4292 9.3581 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5074 -0.8626 0.4387 -0.8666 0.4355 0.4643 0.4596 -0.8001 0.5084 -0.8297 0.4531 0.4449 -0.8461 0.4571 0.4436 0.7365 -0.3565 -0.4292 -0.3581 0.7666 1.7027 0.7997 1.6653 0.7936 0.8073 0.7995 1.8432 0.7655 1.7213 0.7926 0.7869 1.7171 0.8087 0.7875 3.6093 1.0588 0.9771 1.0560 0.7666 1.7027 0.7997 1.6653 0.7936 0.8073 0.7995 1.8432 0.7655 1.7213 0.7926 0.7869 1.7171 0.8087 0.7875 3.6093 1.0588 0.9771 1.0560 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.5613 0.2013 0.7743 0.6573 0.2250 0.7926 0.7056 0.1186 0.1489 0.5361 0.6886 0.7516 0.7814 0.6887 0.7821 1.0180 0.8072 1.0117 0 7 0 12 1 2 1 5 1 8 3 4 3 6 3 13 5 9 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.007370945 -705.340556851029 0.92056 -1.42640 -0.50585 9.37916 -9.30808 0.07108 10.49639 -8.66759 1.82881 1.89881 4.82638 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.6644,-.0764,.2567;.0211,2.422,.3026;-.101,2.3167,1.2514;-.1221,.1153,2.6893;-.5634,-.1772,3.4883;-.8783,2.3932,-.095;-.6265,-.2466,1.9469;1.0481,.2314,-.4843;.691,1.1566,-.2273;-2.3506,1.8822,-.9025;-2.425,.9711,-.5994;-2.1372,1.7948,-1.8358;2.3288,-.5716,1.6004;1.595,-.4001,2.2205;2.41,-1.5269,1.5337;-.0373,-.8012,-.8148;.5409,-2.0356,-.7176;-1.0728,-.6688,.1595;-.5376,-.4981,-2.0514; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 574.2159272570 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.039e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:1.6644,-.0764,.2567;.0211,2.422,.3026;-.101,2.3167,1.2514;-.1221,.1153,2.6893;-.5634,-.1772,3.4883;-.8783,2.3932,-.095;-.6265,-.2466,1.9469;1.0481,.2314,-.4843;.691,1.1566,-.2273;-2.3506,1.8822,-.9025;-2.425,.9711,-.5994;-2.1372,1.7948,-1.8358;2.3288,-.5716,1.6004;1.595,-.4001,2.2205;2.41,-1.5269,1.5337;-.0373,-.8012,-.8148;.5409,-2.0356,-.7176;-1.0728,-.6688,.1595;-.5376,-.4981,-2.0514; 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